ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C22H28ClF6N3O2 — CID 144523463

About ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 144523463) has the molecular formula C22H28ClF6N3O2 and a molecular weight of 515.93 g/mol. Its IUPAC name is ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 144523463
• Molecular Formula: C22H28ClF6N3O2
• Molecular Weight: 515.93 g/mol
• Exact Mass: 515.18
• IUPAC Name: ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC.CC(C)C.CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C16H12ClF6N3O2.C4H10.C2H6/c1-8(2)28-12(27)3-4-26-7-24-14(25-26)9-5-10(15(18,19)20)13(17)11(6-9)16(21,22)23;1-4(2)3;1-2/h3-8H,1-2H3;4H,1-3H3;1-2H3/b4-3-
• InChIKey: HZDVVSKUZDQQHV-GSBNXNDCSA-N
• XLogP: 7.75
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.93
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 144523463) is ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC.CC(C)C.CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1.

What is the InChIKey of ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is HZDVVSKUZDQQHV-GSBNXNDCSA-N. The full InChI is InChI=1S/C16H12ClF6N3O2.C4H10.C2H6/c1-8(2)28-12(27)3-4-26-7-24-14(25-26)9-5-10(15(18,19)20)13(17)11(6-9)16(21,22)23;1-4(2)3;1-2/h3-8H,1-2H3;4H,1-3H3;1-2H3/b4-3-;;.

What are the key properties of ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 515.93 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methylpropane;propan-2-yl (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 144523463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).